NAG Library Manual, Mark 28.6

Interfaces: FL CL CPP AD PY MB

NAG FL Interface Introduction

E04 (Opt) Chapter Contents

E04 (Opt) Chapter Introduction

e04fy: FL CL CPP AD PY MB

NAG FL Interface
e04fyf (lsq_uncon_mod_func_easy)

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NAG Library Manual, Mark 28.6

Interfaces: FL CL CPP AD PY MB

NAG FL Interface Introduction

E04 (Opt) Chapter Contents

E04 (Opt) Chapter Introduction

e04fy: FL CL CPP AD PY MB

▸▿ Contents

2 Specification

3 Description

4 References

5 Arguments

6 Error Indicators and Warnings

8 Parallelism and Performance

9 Further Comments

▸▿ 10 Example

10.1 Program Text

10.2 Program Data

10.3 Program Results

© The Numerical Algorithms Group Ltd. 2022

1 Purpose

e04fyf is an easy-to-use algorithm for finding an unconstrained minimum of a sum of squares of

m

nonlinear functions in

n

variables

(m \geq n)

. No derivatives are required.

It is intended for functions which are continuous and which have continuous first and second derivatives (although it will usually work even if the derivatives have occasional discontinuities).

2 Specification

Fortran Interface

Subroutine e04fyf (

m, n, lsfun1, x, fsumsq, w, lw, iuser, ruser, ifail)

Integer, Intent (In)	::	m, n, lw
Integer, Intent (Inout)	::	iuser(*), ifail
Real (Kind=nag_wp), Intent (Inout)	::	x(n), ruser(*)
Real (Kind=nag_wp), Intent (Out)	::	fsumsq, w(lw)
External	::	lsfun1

C Header Interface

#include <nag.h>

void	e04fyf_ (const Integer m, const Integer n, void (NAG_CALL lsfun1)(const Integer m, const Integer n, const double xc[], double fvec[], Integer iuser[], double ruser[]), double x[], double fsumsq, double w[], const Integer lw, Integer iuser[], double ruser[], Integer ifail)

The routine may be called by the names e04fyf or nagf_opt_lsq_uncon_mod_func_easy.

3 Description

e04fyf is essentially identical to the subroutine LSNDN1 in the NPL Algorithms Library. It is applicable to problems of the form

Minimize F (x) = \sum_{i = 1}^{m} {[f_{i} (x)]}^{2}

where

x = {(x_{1}, x_{2}, \dots, x_{n})}^{T}

and

m \geq n

. (The functions

f_{i} (x)

are often referred to as ‘residuals’.)

You must supply a subroutine to evaluate functions

f_{i} (x)

at any point

x

.

From a starting point supplied by you, a sequence of points is generated which is intended to converge to a local minimum of the sum of squares. These points are generated using estimates of the curvature of

F (x)

.

4 References

Gill P E and Murray W (1978) Algorithms for the solution of the nonlinear least squares problem SIAM J. Numer. Anal. 15 977–992

5 Arguments

1: $m$ – Integer Input

2: $n$ – Integer Input

On entry: the number

m

of residuals,

f_{i} (x)

, and the number

n

of variables,

x_{j}

.

Constraint:

1 \leq n \leq m

.

3: $lsfun1$ – Subroutine, supplied by the user. External Procedure

You must supply this routine to calculate the vector of values

f_{i} (x)

at any point

x

. It should be tested separately before being used in conjunction with e04fyf (see the E04 Chapter Introduction).

The specification of lsfun1 is:

Fortran Interface

Subroutine lsfun1 (

m, n, xc, fvec, iuser, ruser)

Integer, Intent (In)	::	m, n
Integer, Intent (Inout)	::	iuser(*)
Real (Kind=nag_wp), Intent (In)	::	xc(n)
Real (Kind=nag_wp), Intent (Inout)	::	ruser(*)
Real (Kind=nag_wp), Intent (Out)	::	fvec(m)

C Header Interface

void	lsfun1 (const Integer m, const Integer n, const double xc[], double fvec[], Integer iuser[], double ruser[])

1: $m$ – Integer Input: On entry: $m$ , the numbers of residuals.
2: $n$ – Integer Input: On entry: $n$ , the numbers of variables.
3: $xc (n)$ – Real (Kind=nag_wp) array Input: On entry: the point $x$ at which the values of the $f_{i}$ are required.
4: $fvec (m)$ – Real (Kind=nag_wp) array Output: On exit: $fvec (i)$ must contain the value of $f_{i}$ at the point $x$ , for $i = 1, 2, \dots, m$ .
5: $iuser (*)$ – Integer array User Workspace
6: $ruser (*)$ – Real (Kind=nag_wp) array User Workspace: lsfun1 is called with the arguments iuser and ruser as supplied to e04fyf. You should use the arrays iuser and ruser to supply information to lsfun1.

lsfun1 must either be a module subprogram USEd by, or declared as EXTERNAL in, the (sub)program from which e04fyf is called. Arguments denoted as Input must not be changed by this procedure.

Note: lsfun1 should not return floating-point NaN (Not a Number) or infinity values, since these are not handled by e04fyf. If your code inadvertently does return any NaNs or infinities, e04fyf is likely to produce unexpected results.

4: $x (n)$ – Real (Kind=nag_wp) array Input/Output

On entry:

x (j)

must be set to a guess at the

j

th component of the position of the minimum, for

j = 1, 2, \dots, n

.

On exit: the lowest point found during the calculations. Thus, if

ifail = 0

on exit,

x (j)

is the

j

th component of the position of the minimum.

5: $fsumsq$ – Real (Kind=nag_wp) Output

On exit: the value of the sum of squares,

F (x)

, corresponding to the final point stored in x.

6: $w (lw)$ – Real (Kind=nag_wp) array Communication Array

7: $lw$ – Integer Input

On entry: the dimension of the array w as declared in the (sub)program from which e04fyf is called.

Constraints:

if $n > 1$ , $lw \geq 7 \times n + n \times n + 2 \times m \times n + 3 \times m + n \times (n - 1) / 2$ ;
if $n = 1$ , $lw \geq 9 + 5 \times m$ .

8: $iuser (*)$ – Integer array User Workspace

9: $ruser (*)$ – Real (Kind=nag_wp) array User Workspace

iuser and ruser are not used by e04fyf, but are passed directly to lsfun1 and may be used to pass information to this routine.

10: $ifail$ – Integer Input/Output

On entry: ifail must be set to

0

,

−1

or

1

to set behaviour on detection of an error; these values have no effect when no error is detected.

A value of

0

causes the printing of an error message and program execution will be halted; otherwise program execution continues. A value of

−1

means that an error message is printed while a value of

1

means that it is not.

If halting is not appropriate, the value

−1

or

1

is recommended. If message printing is undesirable, then the value

1

is recommended. Otherwise, the value

−1

is recommended since useful values can be provided in some output arguments even when

ifail \neq 0

on exit. When the value $- 1$ or $1$ is used it is essential to test the value of ifail on exit.

On exit:

ifail = 0

unless the routine detects an error or a warning has been flagged (see Section 6).

6 Error Indicators and Warnings

If on entry

ifail = 0

or

−1

, explanatory error messages are output on the current error message unit (as defined by x04aaf).

Errors or warnings detected by the routine:

Note: in some cases e04fyf may return useful information.

If you are not satisfied with the result (e.g., because

ifail = 3

,

4

,

5

,

6

,

7

or

8

), it is worth restarting the calculations from a different starting point (not the point at which the failure occurred) in order to avoid the region which caused the failure. Repeated failure may indicate some defect in the formulation of the problem.

$ifail = 1$: On entry, $m = ⟨ value ⟩$ and $n = ⟨ value ⟩$ .
Constraint: $m \geq n$ .

On entry, $n = ⟨ value ⟩$ .
Constraint: $n \geq 1$ .

On entry, $n = 1$ and $lw = ⟨ value ⟩$ .
Constraint: if $n = 1$ then $lw \geq 9 + 5 \times m$ ; that is, $⟨ value ⟩$ .

On entry, $n > 1$ and $lw = ⟨ value ⟩$ .
Constraint: if $n > 1$ then $lw \geq 7 \times n + n^{2} + 2 \times m \times n + 3 \times m + n \times (n - 1) / 2$ ; that is, $⟨ value ⟩$ .

$ifail = 2$: There have been $400 \times n$ calls to lsfun1.
The algorithm does not seem to have converged. This may be due to an awkward function or to a poor starting point, so it is worth restarting e04fyf from the final point held in x.

$ifail = 3$: The conditions for a minimum have not all been satisfied, but a lower point could not be found. See Section 7 for further information.

$ifail = 4$: Failure in computing SVD of estimated Jacobian matrix.

$ifail = 5$: It is probable that a local minimum has been found, but it cannot be guaranteed.

$ifail = 6$: It is possible that a local minimum has been found, but it cannot be guaranteed.

$ifail = 7$: It is unlikely that a local minimum has been found.

$ifail = 8$: It is very unlikely that a local minimum has been found.

$ifail = - 99$: An unexpected error has been triggered by this routine. Please contact NAG.
See Section 7 in the Introduction to the NAG Library FL Interface for further information.

$ifail = - 399$: Your licence key may have expired or may not have been installed correctly.
See Section 8 in the Introduction to the NAG Library FL Interface for further information.

$ifail = - 999$: Dynamic memory allocation failed.
See Section 9 in the Introduction to the NAG Library FL Interface for further information.

7 Accuracy

If the problem is reasonably well scaled and a successful exit is made, then, for a computer with a mantissa of

t

decimals, one would expect to get about

t / 2 - 1

decimals accuracy in the components of

x

and between

t - 1

(if

F (x)

is of order

1

at the minimum) and

2 t - 2

(if

F (x)

is close to zero at the minimum) decimals accuracy in

F (x)

.

8 Parallelism and Performance

Background information to multithreading can be found in the Multithreading documentation.

e04fyf is threaded by NAG for parallel execution in multithreaded implementations of the NAG Library.

e04fyf makes calls to BLAS and/or LAPACK routines, which may be threaded within the vendor library used by this implementation. Consult the documentation for the vendor library for further information.

Please consult the X06 Chapter Introduction for information on how to control and interrogate the OpenMP environment used within this routine. Please also consult the Users' Note for your implementation for any additional implementation-specific information.

9 Further Comments

The number of iterations required depends on the number of variables, the number of residuals and their behaviour, and the distance of the starting point from the solution. The number of multiplications performed per iteration of e04fyf varies, but for

m ≫ n

is approximately

n \times m^{2} + O (n^{3})

. In addition, each iteration makes at least

n + 1

calls of lsfun1. So, unless the residuals can be evaluated very quickly, the run time will be dominated by the time spent in lsfun1.

Ideally, the problem should be scaled so that the minimum value of the sum of squares is in the range

(0, + 1)

, and so that at points a unit distance away from the solution the sum of squares is approximately a unit value greater than at the minimum. It is unlikely that you will be able to follow these recommendations very closely, but it is worth trying (by guesswork), as sensible scaling will reduce the difficulty of the minimization problem, so that e04fyf will take less computer time.

When the sum of squares represents the goodness-of-fit of a nonlinear model to observed data, elements of the variance-covariance matrix of the estimated regression coefficients can be computed by a subsequent call to e04ycf, using information returned in segments of the workspace array w. See e04ycf for further details.

10 Example

This example finds least squares estimates of

x_{1}

,

x_{2}

and

x_{3}

in the model

y = x_{1} + \frac{t_{1}}{x_{2} t_{2} + x_{3} t_{3}}

using the

15

sets of data given in the following table.

\begin{array}{r} y & t_{1} & t_{2} & t_{3} \\ 0.14 & 1.0 & 15.0 & 1.0 \\ 0.18 & 2.0 & 14.0 & 2.0 \\ 0.22 & 3.0 & 13.0 & 3.0 \\ 0.25 & 4.0 & 12.0 & 4.0 \\ 0.29 & 5.0 & 11.0 & 5.0 \\ 0.32 & 6.0 & 10.0 & 6.0 \\ 0.35 & 7.0 & 9.0 & 7.0 \\ 0.39 & 8.0 & 8.0 & 8.0 \\ 0.37 & 9.0 & 7.0 & 7.0 \\ 0.58 & 10.0 & 6.0 & 6.0 \\ 0.73 & 11.0 & 5.0 & 5.0 \\ 0.96 & 12.0 & 4.0 & 4.0 \\ 1.34 & 13.0 & 3.0 & 3.0 \\ 2.10 & 14.0 & 2.0 & 2.0 \\ 4.39 & 15.0 & 1.0 & 1.0 \end{array}

The program uses

(0.5, 1.0, 1.5)

as the initial guess at the position of the minimum.

10.1 Program Text

Program Text (e04fyfe.f90)

10.2 Program Data

Program Data (e04fyfe.d)

10.3 Program Results

Program Results (e04fyfe.r)

NAG Library Manual, Mark 28.6

Interfaces: FL CL CPP AD PY MB

NAG FL Interface Introduction

E04 (Opt) Chapter Contents

E04 (Opt) Chapter Introduction

e04fy: FL CL CPP AD PY MB

© The Numerical Algorithms Group Ltd. 2022